Related papers: Interplay between edge states and simple bulk defe…
Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…
Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
We investigate the edge-state magnetism of graphene nanoribbons using projective quantum Monte Carlo simulations and a self-consistent mean-field approximation of the Hubbard model. The static magnetic correlations are found to be short…
It is difficult to completely eliminate disorder during the fabrication of graphene-based nanodevices. From a simulation perspective, it is straightforward to determine the electronic transport properties of disordered devices if complete…
We investigate the mutual influence of impurities in two-dimensional d-wave superconductors involving self-consistent solutions of the Bogoliubov-de Gennes equations. The local order parameter suppression, the local density of states (LDOS)…
In the presence of the Hubbard interaction, graphene zigzag nanoribbons have spontaneous edge magnetism with anti-parallel configuration, whose amplitude can be tuned by a transversal electric field. As the electric field increases or…
We study the edge states in graphene in the presence of a magnetic field perpendicular to the plane of the lattice. Most of the works done so far discuss the edge states in either zigzag or armchair edge graphene considering an isotropic…
We consider plane junctions with graphene electrodes, which are formed by a single-level system ("molecule") placed between the edges of two single-layer graphene half planes. We calculate the edge Green functions of the electrodes and the…
We study the edge magnetization and the local density of states of chiral graphene nanoribbons using a {\pi}-orbital Hubbard model in the mean-field approximation. We show that the inclusion of a realistic next-nearest hopping term in the…
We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…
Motivated by recent scanning tunneling experiments on zigzag-terminated graphene this paper investigates an interplay of evanescent and extended quasiparticle states in the local density of states (LDOS) near a zigzag edge using the Green's…
We study the electronic and transport properties of heterostructures formed by armchair graphene nanoribbons with intersections of finite length. We describe the system by a tight-binding model and calculate the density of states and the…
We investigate the effect of magnetic impurities on the local quasiparticle density of states (LDOS) in iron-based superconductors. Employing the two-orbital model where 3$d$ electron and hole conduction bands are hybridizing with the…
We study competition between different phases in a strongly correlated nano-structure with an edge. Making use of the self-consistent Green's function and density matrix renormalization group methods, we study a system described by the t-Jz…
The properties of neutral acceptor states in zinc-blende semiconductors are re-examined in the frame of extended-basis $sp^3d^5s^*$ tight-binding model. The symmetry discrepancy between envelope function theory and atomistic calculations is…
We study theoretically the effects of short-range electron-electron interactions on the electronic structure of graphene, in the presence of single substitutional impurities. Our computational approach is based on the $\pi$ orbital…
Recent theoretical and experimental works on carbon nanotubes and graphene samples have revealed that spin-orbit interactions, though customarily ignored in carbon-based materials, are more important and complex than it was thought. We…
Finite size armchair graphene nanoribbons (GNR) of different families are theoretically studied using the Hubbard model in both mean-field and GW approximations, including spin correlation effects. It is shown that correlation primarily…